(1S,5R)-1,3,3-trimethyl-6-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 496246
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nc(oc1)COc1ccccc1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-20(2)9-15-10-21(3,13-20)14-23(15)19(24)17-11-26-18(22-17)12-25-16-7-5-4-6-8-16/h4-8,11,15H,9-10,12-14H2,1-3H3/t15-,21-/m1/s1
• InChIKey: COIQAKGOOHSZQY-QVKFZJNVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-{[2-(phenoxymethyl)-1,3-oxazol-4-yl]carbonyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4501572
• LogD (pH = 7.4): 3.4501572
• Log P: 3.4501572
• 摩尔折射率: 98.245 cm^3
• 极化性: 38.220745 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.19
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4